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Critical test of PM3-calculated proton transfer activation energies: a comparison with ab initio and AM1 calculations

✍ Scribed by Simone Morpurgo; Mario Bossa; Giorgio O. Morpurgo


Book ID
114142793
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
761 KB
Volume
429
Category
Article
ISSN
0166-1280

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A comparison of conformational energies
✍ Klaus Gundertofte; Jonas Palm; Ingrid Pettersson; Anders Stamvik πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 778 KB

Conformational energies of different conformers have been calculated for a series of molecules using various molecular mechanics and semiempirical methods. The quality of the force fields has also been tested by calculating barriers to rotation about carbon-carbon bonds. The molecular mechanics forc